2-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-5-(trifluoromethyl)benzoic acid

C13H15F3N2O3 — CID 106345777

IUPAC2-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-5-(trifluoromethyl)benzoic acid
SMILESCC(C)C(Nc1ccc(C(F)(F)F)cc1C(=O)O)C(N)=O
InChIInChI=1S/C13H15F3N2O3/c1-6(2)10(11(17)19)18-9-4-3-7(13(14,15)16)5-8(9)12(20)21/h3-6,10,18H,1-2H3,(H2,17,19)(H,20,21)
InChIKeyRYXWPBSTEYAFKM-UHFFFAOYSA-N
MW304.27 g/mol
LogP2.33
Rot. Bonds5

About 2-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-5-(trifluoromethyl)benzoic acid

2-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-5-(trifluoromethyl)benzoic acid (PubChem CID 106345777) has the molecular formula C13H15F3N2O3 and a molecular weight of 304.27 g/mol. Its IUPAC name is 2-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-5-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name2-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-5-(trifluoromethyl)benzoic acid
PubChem CID106345777
Molecular FormulaC13H15F3N2O3
Molecular Weight304.27 g/mol
Exact Mass304.10
IUPAC Name2-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-5-(trifluoromethyl)benzoic acid
SMILESCC(C)C(Nc1ccc(C(F)(F)F)cc1C(=O)O)C(N)=O
InChIInChI=1S/C13H15F3N2O3/c1-6(2)10(11(17)19)18-9-4-3-7(13(14,15)16)5-8(9)12(20)21/h3-6,10,18H,1-2H3,(H2,17,19)(H,20,21)
InChIKeyRYXWPBSTEYAFKM-UHFFFAOYSA-N
XLogP2.33
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.27
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-(butan-2-ylamino)-5-(trifluoromethyl)benzoic acid
CID 62711635
2-(2-methylpentan-3-ylamino)-5-(trifluoromethyl)benzoic acid
CID 63510052
2-(pentan-2-ylamino)-5-(trifluoromethyl)benzoic acid
CID 63510340
2-(2-methylpropanoylamino)-5-(trifluoromethyl)benzoic acid
CID 66270088
(2S)-3-methyl-2-[2-methyl-4-(trifluoromethyl)anilino]butanoic acid
CID 54398111
2-(propan-2-ylsulfonylamino)-5-(trifluoromethyl)benzoic acid
CID 66269364
3-methyl-2-[[4-(trifluoromethyl)-2-pyridinyl]amino]butanamide
CID 114176396
2-(3-methylbutanoylamino)-5-(trifluoromethyl)benzoic acid
CID 66269531
2-(methylcarbamoylamino)-5-(trifluoromethyl)benzoic acid
CID 22268814
2-[[2-methyl-3-(methylamino)propanoyl]amino]-5-(trifluoromethyl)benzoic acid
CID 79203995
2-[(2-hydroxy-2-methylpropyl)amino]-5-(trifluoromethyl)benzoic acid
CID 114093515
2-[(2-aminoacetyl)amino]-5-(trifluoromethyl)benzoic acid
CID 66270672

Frequently Asked Questions

What is the IUPAC name of 2-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-5-(trifluoromethyl)benzoic acid?
The IUPAC name of 2-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-5-(trifluoromethyl)benzoic acid (CID 106345777) is 2-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-5-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 2-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-5-(trifluoromethyl)benzoic acid?
The canonical SMILES for 2-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-5-(trifluoromethyl)benzoic acid is CC(C)C(Nc1ccc(C(F)(F)F)cc1C(=O)O)C(N)=O.
What is the InChIKey of 2-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-5-(trifluoromethyl)benzoic acid?
The InChIKey is RYXWPBSTEYAFKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O3/c1-6(2)10(11(17)19)18-9-4-3-7(13(14,15)16)5-8(9)12(20)21/h3-6,10,18H,1-2H3,(H2,17,19)(H,20,21).
What are the key properties of 2-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-5-(trifluoromethyl)benzoic acid?
2-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-5-(trifluoromethyl)benzoic acid has a molecular weight of 304.27 g/mol, XLogP of 2.33, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-5-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 106345777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).